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CHEMBLOCK-ZINC02601149

 MMsINC code: MMs00533113
Type: Ionized
Formula: C21H22FN2O4+
SMILES:   Fc1ccc(cc1)C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C21H21FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,18,23,25-26H,10-13H2/p+1/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.415 g/mol  logS: -3.69759  SlogP: 0.8986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779993  Sterimol/B1: 2.61982  Sterimol/B2: 3.60539  Sterimol/B3: 4.00372
  Sterimol/B4: 9.56604  Sterimol/L: 17.8848 
 
 Surface and Volume Properties
  Accessible surface: 647.416  Positive charged surface: 408.671  Negative charged surface: 238.745  Volume: 360.5
  Hydrophobic surface: 479.877  Hydrophilic surface: 167.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00533106
CHEMBLOCK-ZINC02601149